(1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine

C23H23FN4O2 — CID 40780420

IUPAC(1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1
InChIInChI=1S/C23H23FN4O2/c1-15-23(16(2)27(26-15)21-5-3-4-6-22(21)28(29)30)18-9-12-20(13-18)25-14-17-7-10-19(24)11-8-17/h3-12,18,20,25H,13-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyUEGDPOMTSAFDGB-UYAOXDASSA-N
MW406.46 g/mol
LogP4.74
Rot. Bonds6

About (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine

(1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine (PubChem CID 40780420) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
PubChem CID40780420
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1
InChIInChI=1S/C23H23FN4O2/c1-15-23(16(2)27(26-15)21-5-3-4-6-22(21)28(29)30)18-9-12-20(13-18)25-14-17-7-10-19(24)11-8-17/h3-12,18,20,25H,13-14H2,1-2H3/t18-,20-/m1/s1
InChIKeyUEGDPOMTSAFDGB-UYAOXDASSA-N
XLogP4.74
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine (CID 40780420) is (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine is Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1.
What is the InChIKey of (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The InChIKey is UEGDPOMTSAFDGB-UYAOXDASSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-15-23(16(2)27(26-15)21-5-3-4-6-22(21)28(29)30)18-9-12-20(13-18)25-14-17-7-10-19(24)11-8-17/h3-12,18,20,25H,13-14H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
(1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine has a molecular weight of 406.46 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 40780420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).